REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3isa_1_A DATA FIRST_RESID 5 DATA SEQUENCE SASLPLAIER RPAAWTFTLS RPEKRNALSA ELVEALIDGV DAAHREQVPL DATA SEQUENCE LVFAGAGRNF SAGFDFTDYE TQSEGDLLLR MVRIEMLLQR VAGSPSLTLA DATA SEQUENCE LAHGRNFGAG VDLFAACKWR YCTPEAGFRM PGLKFGLVLG TRRFRDIVGA DATA SEQUENCE DQALSILGSA RAFDADEARR IGFVRDCAAQ AQWPALIDAA AEAATALDPA DATA SEQUENCE TRATLHRVLR DDHDDADLAA LARSAAQPGF KARIRDYLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.598 174.600 -0.004 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 6 A N 0.550 123.367 122.820 -0.005 0.000 2.382 6 A HA 0.677 4.996 4.320 -0.001 0.000 0.228 6 A C 0.874 178.453 177.584 -0.007 0.000 1.217 6 A CA 0.152 52.185 52.037 -0.007 0.000 0.923 6 A CB -0.298 18.698 19.000 -0.006 0.000 0.979 6 A HN 0.784 nan 8.150 nan 0.000 0.515 7 S N -0.580 115.117 115.700 -0.006 0.000 2.600 7 S HA 0.442 4.911 4.470 -0.001 0.000 0.265 7 S C -0.448 174.149 174.600 -0.005 0.000 1.325 7 S CA 0.050 58.247 58.200 -0.005 0.000 1.002 7 S CB 0.976 64.173 63.200 -0.004 0.000 0.921 7 S HN 0.394 nan 8.310 nan 0.000 0.554 8 L N 4.051 125.271 121.223 -0.005 0.000 2.457 8 L HA 0.414 4.753 4.340 -0.001 0.000 0.252 8 L C -1.852 175.020 176.870 0.003 0.000 1.132 8 L CA -1.627 53.210 54.840 -0.005 0.000 0.938 8 L CB 1.205 43.256 42.059 -0.013 0.000 1.246 8 L HN 0.374 nan 8.230 nan 0.000 0.476 9 P HA -0.058 nan 4.420 nan 0.000 0.226 9 P C -0.043 177.272 177.300 0.025 0.000 1.153 9 P CA 0.524 63.631 63.100 0.011 0.000 0.777 9 P CB 0.477 32.180 31.700 0.006 0.000 0.794 10 L N -0.267 120.975 121.223 0.033 0.000 2.404 10 L HA 0.695 5.035 4.340 -0.001 0.000 0.272 10 L C -1.057 175.827 176.870 0.024 0.000 0.980 10 L CA -1.187 53.688 54.840 0.058 0.000 0.836 10 L CB 1.686 43.810 42.059 0.107 0.000 1.238 10 L HN -0.173 nan 8.230 nan 0.000 0.408 11 A N 6.221 129.046 122.820 0.009 0.000 2.301 11 A HA 0.805 5.124 4.320 -0.001 0.000 0.312 11 A C -0.640 176.877 177.584 -0.111 0.000 1.182 11 A CA -0.369 51.640 52.037 -0.047 0.000 0.826 11 A CB 0.311 19.290 19.000 -0.036 0.000 1.134 11 A HN 0.683 nan 8.150 nan 0.000 0.501 12 I N 1.946 122.385 120.570 -0.218 0.000 2.410 12 I HA 0.283 4.452 4.170 -0.001 0.000 0.286 12 I C 0.082 175.941 176.117 -0.430 0.000 1.009 12 I CA -0.211 60.833 61.300 -0.426 0.000 1.111 12 I CB 1.764 39.412 38.000 -0.586 0.000 1.262 12 I HN 0.776 nan 8.210 nan 0.000 0.443 13 E N 7.436 127.399 120.200 -0.395 0.000 2.174 13 E HA 0.423 4.772 4.350 -0.001 0.000 0.282 13 E C -0.870 175.455 176.600 -0.459 0.000 0.992 13 E CA -0.713 55.489 56.400 -0.331 0.000 0.803 13 E CB 1.064 30.656 29.700 -0.180 0.000 1.090 13 E HN 0.512 nan 8.360 nan 0.000 0.396 14 R N 3.757 123.959 120.500 -0.496 0.000 2.387 14 R HA 0.493 4.832 4.340 -0.001 0.000 0.314 14 R C -0.353 175.856 176.300 -0.151 0.000 0.958 14 R CA -0.892 54.865 56.100 -0.573 0.000 0.846 14 R CB 1.422 31.211 30.300 -0.852 0.000 1.147 14 R HN 0.361 nan 8.270 nan 0.000 0.447 15 R N 2.138 122.673 120.500 0.058 0.000 2.808 15 R HA 0.297 4.636 4.340 -0.001 0.000 0.272 15 R C -2.013 174.382 176.300 0.159 0.000 0.995 15 R CA -2.376 53.773 56.100 0.081 0.000 0.917 15 R CB 1.006 31.338 30.300 0.054 0.000 1.217 15 R HN 0.314 nan 8.270 nan 0.000 0.471 16 P HA -0.104 nan 4.420 nan 0.000 0.216 16 P C 0.747 178.087 177.300 0.066 0.000 1.150 16 P CA 1.598 64.749 63.100 0.086 0.000 0.843 16 P CB 0.333 32.062 31.700 0.049 0.000 0.787 17 A N -1.955 120.899 122.820 0.058 0.000 2.095 17 A HA 0.540 4.859 4.320 -0.001 0.000 0.212 17 A C 1.050 178.657 177.584 0.038 0.000 1.162 17 A CA 0.851 52.906 52.037 0.030 0.000 0.753 17 A CB -0.159 18.855 19.000 0.023 0.000 0.840 17 A HN 0.240 nan 8.150 nan 0.000 0.468 18 A N -1.593 121.287 122.820 0.099 0.000 2.517 18 A HA 0.548 4.867 4.320 -0.001 0.000 0.297 18 A C -1.975 175.783 177.584 0.290 0.000 1.050 18 A CA -0.390 51.722 52.037 0.124 0.000 0.694 18 A CB 0.610 19.657 19.000 0.078 0.000 1.277 18 A HN 0.264 nan 8.150 nan 0.000 0.400 19 W N 1.070 122.316 121.300 -0.090 0.000 2.529 19 W HA 0.662 5.321 4.660 -0.001 0.000 0.321 19 W C -0.308 176.051 176.519 -0.267 0.000 1.047 19 W CA -0.560 56.646 57.345 -0.232 0.000 1.216 19 W CB 2.087 31.339 29.460 -0.347 0.000 1.357 19 W HN 0.565 nan 8.180 nan 0.000 0.489 20 T N 4.431 118.903 114.554 -0.136 0.000 2.772 20 T HA 0.442 4.791 4.350 -0.001 0.000 0.288 20 T C -0.880 173.656 174.700 -0.274 0.000 0.994 20 T CA -0.383 61.647 62.100 -0.117 0.000 0.951 20 T CB 0.154 68.999 68.868 -0.037 0.000 0.933 20 T HN -0.035 nan 8.240 nan 0.000 0.447 21 F N 2.411 122.250 119.950 -0.185 0.000 2.350 21 F HA 0.327 4.853 4.527 -0.001 0.000 0.365 21 F C 1.050 176.832 175.800 -0.030 0.000 1.122 21 F CA -0.752 57.159 58.000 -0.147 0.000 1.139 21 F CB 0.954 39.760 39.000 -0.325 0.000 1.220 21 F HN 0.346 nan 8.300 nan 0.000 0.499 22 T N 5.453 120.079 114.554 0.120 0.000 2.753 22 T HA 0.374 4.723 4.350 -0.001 0.000 0.297 22 T C -0.083 174.677 174.700 0.101 0.000 0.981 22 T CA -0.617 61.554 62.100 0.119 0.000 0.956 22 T CB 0.378 69.296 68.868 0.082 0.000 0.936 22 T HN 0.123 nan 8.240 nan 0.000 0.463 23 L N 3.353 124.622 121.223 0.077 0.000 2.513 23 L HA 0.178 4.517 4.340 -0.001 0.000 0.272 23 L C 0.900 177.788 176.870 0.030 0.000 1.187 23 L CA 0.719 55.574 54.840 0.025 0.000 0.895 23 L CB 0.438 42.450 42.059 -0.080 0.000 1.147 23 L HN 0.609 nan 8.230 nan 0.000 0.483 24 S N 3.892 119.609 115.700 0.028 0.000 2.327 24 S HA 0.356 4.826 4.470 -0.001 0.000 0.203 24 S C 0.199 174.811 174.600 0.019 0.000 1.326 24 S CA -0.617 57.600 58.200 0.030 0.000 1.248 24 S CB -0.030 63.187 63.200 0.027 0.000 1.199 24 S HN 0.496 nan 8.310 nan 0.000 0.422 25 R N 1.930 122.439 120.500 0.015 0.000 2.983 25 R HA 0.220 4.559 4.340 -0.001 0.000 0.300 25 R C -2.182 174.129 176.300 0.018 0.000 1.367 25 R CA -1.605 54.501 56.100 0.010 0.000 1.564 25 R CB 0.569 30.868 30.300 -0.001 0.000 1.314 25 R HN 0.208 nan 8.270 nan 0.000 0.622 26 P HA -0.123 nan 4.420 nan 0.000 0.226 26 P C 0.337 177.655 177.300 0.030 0.000 1.153 26 P CA 1.053 64.175 63.100 0.037 0.000 0.777 26 P CB 0.516 32.244 31.700 0.047 0.000 0.794 27 E N 0.121 120.334 120.200 0.022 0.000 2.442 27 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 27 E C 0.909 177.519 176.600 0.017 0.000 1.030 27 E CA 0.678 57.089 56.400 0.018 0.000 0.869 27 E CB -0.005 29.703 29.700 0.013 0.000 0.857 27 E HN 0.308 nan 8.360 nan 0.000 0.505 28 K N 0.497 120.907 120.400 0.016 0.000 2.593 28 K HA 0.244 4.563 4.320 -0.001 0.000 0.208 28 K C -0.132 176.483 176.600 0.025 0.000 1.051 28 K CA -0.360 55.936 56.287 0.015 0.000 1.111 28 K CB 0.564 33.066 32.500 0.003 0.000 0.849 28 K HN 0.028 nan 8.250 nan 0.000 0.479 29 R N 1.281 121.800 120.500 0.032 0.000 3.627 29 R HA -0.197 4.142 4.340 -0.001 0.000 0.281 29 R C -0.585 175.740 176.300 0.042 0.000 1.140 29 R CA 0.481 56.608 56.100 0.046 0.000 0.761 29 R CB -1.982 28.364 30.300 0.076 0.000 1.181 29 R HN 0.324 nan 8.270 nan 0.000 0.472 30 N N -2.161 116.551 118.700 0.019 0.000 2.721 30 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 30 N C 0.067 175.577 175.510 -0.000 0.000 1.072 30 N CA 1.439 54.488 53.050 -0.002 0.000 0.710 30 N CB -0.881 37.588 38.487 -0.031 0.000 0.993 30 N HN 0.653 nan 8.380 nan 0.000 0.547 31 A N 0.027 122.850 122.820 0.006 0.000 2.445 31 A HA 0.404 4.723 4.320 -0.001 0.000 0.242 31 A C 0.883 178.431 177.584 -0.061 0.000 1.075 31 A CA -0.185 51.848 52.037 -0.007 0.000 0.777 31 A CB 0.377 19.369 19.000 -0.014 0.000 1.013 31 A HN 0.327 nan 8.150 nan 0.000 0.493 32 L N 3.264 124.433 121.223 -0.090 0.000 2.356 32 L HA 0.181 4.520 4.340 -0.001 0.000 0.282 32 L C 0.879 177.592 176.870 -0.261 0.000 1.132 32 L CA -0.354 54.413 54.840 -0.122 0.000 0.923 32 L CB -0.317 41.709 42.059 -0.056 0.000 1.278 32 L HN 0.840 nan 8.230 nan 0.000 0.436 33 S N 1.335 116.916 115.700 -0.200 0.000 2.600 33 S HA 0.339 4.808 4.470 -0.001 0.000 0.265 33 S C 1.386 175.885 174.600 -0.168 0.000 1.325 33 S CA -0.166 57.902 58.200 -0.221 0.000 1.002 33 S CB 1.695 64.817 63.200 -0.129 0.000 0.921 33 S HN 0.572 nan 8.310 nan 0.000 0.554 34 A N 0.474 123.205 122.820 -0.148 0.000 1.908 34 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 34 A C 2.148 179.710 177.584 -0.036 0.000 1.181 34 A CA 1.841 53.834 52.037 -0.072 0.000 0.627 34 A CB -1.194 17.781 19.000 -0.041 0.000 0.818 34 A HN 1.004 nan 8.150 nan 0.000 0.445 35 E N -0.714 119.464 120.200 -0.036 0.000 2.051 35 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 35 E C 1.931 178.528 176.600 -0.005 0.000 0.991 35 E CA 1.424 57.816 56.400 -0.015 0.000 0.799 35 E CB -0.199 29.492 29.700 -0.015 0.000 0.748 35 E HN 0.448 nan 8.360 nan 0.000 0.449 36 L N 0.614 121.827 121.223 -0.017 0.000 2.046 36 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 36 L C 2.279 179.159 176.870 0.017 0.000 1.077 36 L CA 1.358 56.199 54.840 0.002 0.000 0.747 36 L CB -0.584 41.468 42.059 -0.012 0.000 0.896 36 L HN 0.034 nan 8.230 nan 0.000 0.432 37 V N -0.125 119.789 119.914 -0.000 0.000 2.287 37 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 37 V C 2.670 178.781 176.094 0.029 0.000 1.053 37 V CA 1.854 64.164 62.300 0.015 0.000 1.027 37 V CB -0.718 31.111 31.823 0.010 0.000 0.646 37 V HN 0.451 nan 8.190 nan 0.000 0.447 38 E N 0.289 120.504 120.200 0.025 0.000 2.106 38 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 38 E C 2.371 179.001 176.600 0.049 0.000 0.984 38 E CA 1.442 57.862 56.400 0.033 0.000 0.806 38 E CB -0.622 29.094 29.700 0.026 0.000 0.750 38 E HN 0.571 nan 8.360 nan 0.000 0.458 39 A N 1.228 124.080 122.820 0.054 0.000 1.883 39 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 39 A C 2.413 180.073 177.584 0.126 0.000 1.186 39 A CA 1.270 53.355 52.037 0.080 0.000 0.624 39 A CB -0.793 18.250 19.000 0.072 0.000 0.822 39 A HN 0.195 nan 8.150 nan 0.000 0.444 40 L N -0.653 120.638 121.223 0.114 0.000 2.046 40 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 40 L C 2.508 179.420 176.870 0.070 0.000 1.077 40 L CA 1.360 56.271 54.840 0.119 0.000 0.747 40 L CB -0.475 41.634 42.059 0.083 0.000 0.896 40 L HN 0.392 nan 8.230 nan 0.000 0.432 41 I N -0.327 120.272 120.570 0.049 0.000 2.179 41 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 41 I C 2.123 178.267 176.117 0.045 0.000 1.088 41 I CA 1.274 62.591 61.300 0.028 0.000 1.357 41 I CB -0.437 37.580 38.000 0.028 0.000 1.051 41 I HN 0.269 nan 8.210 nan 0.000 0.409 42 D N 0.922 121.367 120.400 0.076 0.000 2.123 42 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 42 D C 2.183 178.578 176.300 0.159 0.000 0.992 42 D CA 1.676 55.734 54.000 0.096 0.000 0.833 42 D CB -0.588 40.266 40.800 0.090 0.000 0.954 42 D HN 0.419 nan 8.370 nan 0.000 0.455 43 G N 0.330 109.280 108.800 0.250 0.000 2.402 43 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 43 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 43 G C 1.846 177.041 174.900 0.492 0.000 1.162 43 G CA 0.553 45.955 45.100 0.504 0.000 0.777 43 G HN 0.239 nan 8.290 nan 0.000 0.539 44 V N 1.257 121.260 119.914 0.149 0.000 2.427 44 V HA -0.108 4.011 4.120 -0.001 0.000 0.248 44 V C 2.508 178.351 176.094 -0.417 0.000 1.051 44 V CA 2.002 64.198 62.300 -0.173 0.000 1.048 44 V CB -0.305 31.366 31.823 -0.252 0.000 0.666 44 V HN 0.238 nan 8.190 nan 0.000 0.456 45 D N 0.604 120.894 120.400 -0.184 0.000 2.117 45 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 45 D C 2.244 178.527 176.300 -0.028 0.000 0.987 45 D CA 1.609 55.539 54.000 -0.116 0.000 0.829 45 D CB -0.342 40.454 40.800 -0.006 0.000 0.961 45 D HN 0.423 nan 8.370 nan 0.000 0.460 46 A N 1.066 123.926 122.820 0.067 0.000 1.877 46 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 46 A C 2.320 179.880 177.584 -0.041 0.000 1.186 46 A CA 2.303 54.422 52.037 0.137 0.000 0.620 46 A CB -0.815 18.392 19.000 0.346 0.000 0.822 46 A HN 0.232 nan 8.150 nan 0.000 0.443 47 A N -0.707 121.964 122.820 -0.249 0.000 1.940 47 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 47 A C 1.928 179.373 177.584 -0.232 0.000 1.176 47 A CA 1.736 53.368 52.037 -0.676 0.000 0.631 47 A CB -1.041 17.644 19.000 -0.525 0.000 0.814 47 A HN 0.788 nan 8.150 nan 0.000 0.446 48 H N -1.136 117.843 119.070 -0.152 0.000 2.326 48 H HA -0.045 4.510 4.556 -0.002 0.000 0.301 48 H C 2.458 177.731 175.328 -0.091 0.000 1.081 48 H CA 1.049 57.037 56.048 -0.101 0.000 1.334 48 H CB -0.017 29.718 29.762 -0.044 0.000 1.385 48 H HN 0.387 nan 8.280 nan 0.000 0.504 49 R N 0.876 121.410 120.500 0.058 0.000 2.105 49 R HA -0.125 4.214 4.340 -0.001 0.000 0.239 49 R C 1.504 177.798 176.300 -0.011 0.000 1.135 49 R CA 1.307 57.422 56.100 0.025 0.000 0.967 49 R CB -0.035 30.288 30.300 0.038 0.000 0.861 49 R HN 0.536 nan 8.270 nan 0.000 0.442 50 E N 0.461 120.625 120.200 -0.060 0.000 2.479 50 E HA -0.017 4.332 4.350 -0.001 0.000 0.193 50 E C -0.321 176.210 176.600 -0.116 0.000 1.049 50 E CA -0.136 56.220 56.400 -0.074 0.000 0.870 50 E CB 0.384 30.046 29.700 -0.064 0.000 0.944 50 E HN 0.210 nan 8.360 nan 0.000 0.492 51 Q N 0.039 119.768 119.800 -0.117 0.000 2.453 51 Q HA -0.175 4.165 4.340 -0.001 0.000 0.294 51 Q C -0.592 175.314 176.000 -0.156 0.000 1.295 51 Q CA 0.098 55.832 55.803 -0.116 0.000 0.853 51 Q CB -1.727 26.961 28.738 -0.084 0.000 1.193 51 Q HN 0.109 nan 8.270 nan 0.000 0.461 52 V N 0.697 120.454 119.914 -0.262 0.000 2.493 52 V HA -0.056 4.063 4.120 -0.001 0.000 0.292 52 V C -0.985 175.006 176.094 -0.170 0.000 1.016 52 V CA -0.359 61.755 62.300 -0.310 0.000 1.097 52 V CB 0.598 32.004 31.823 -0.695 0.000 0.947 52 V HN 0.222 nan 8.190 nan 0.000 0.479 53 P HA -0.074 nan 4.420 nan 0.000 0.215 53 P C -0.050 177.210 177.300 -0.067 0.000 1.153 53 P CA 0.923 63.972 63.100 -0.085 0.000 0.853 53 P CB 0.236 31.897 31.700 -0.064 0.000 0.788 54 L N -1.078 120.115 121.223 -0.049 0.000 2.410 54 L HA 0.405 4.744 4.340 -0.001 0.000 0.270 54 L C -1.376 175.515 176.870 0.035 0.000 0.983 54 L CA -0.785 54.042 54.840 -0.022 0.000 0.822 54 L CB 1.299 43.341 42.059 -0.029 0.000 1.285 54 L HN -0.263 nan 8.230 nan 0.000 0.409 55 L N 5.902 127.174 121.223 0.082 0.000 2.296 55 L HA 0.652 4.992 4.340 -0.001 0.000 0.286 55 L C -0.746 176.181 176.870 0.094 0.000 1.023 55 L CA -0.991 53.934 54.840 0.142 0.000 0.812 55 L CB 1.724 43.902 42.059 0.198 0.000 1.223 55 L HN 0.309 nan 8.230 nan 0.000 0.421 56 V N 3.241 123.183 119.914 0.046 0.000 2.435 56 V HA 0.452 4.571 4.120 -0.001 0.000 0.290 56 V C -0.478 175.600 176.094 -0.026 0.000 1.030 56 V CA -0.352 61.996 62.300 0.081 0.000 0.881 56 V CB 1.540 33.418 31.823 0.092 0.000 0.983 56 V HN 0.385 nan 8.190 nan 0.000 0.445 57 F N 2.904 123.037 119.950 0.305 0.000 2.467 57 F HA 0.841 5.368 4.527 -0.001 0.000 0.336 57 F C 0.384 176.473 175.800 0.483 0.000 1.123 57 F CA -0.316 57.917 58.000 0.389 0.000 0.964 57 F CB 2.003 41.259 39.000 0.425 0.000 1.136 57 F HN 0.640 nan 8.300 nan 0.000 0.447 58 A N 1.609 124.735 122.820 0.510 0.000 2.593 58 A HA 0.903 5.222 4.320 -0.001 0.000 0.290 58 A C -0.908 176.825 177.584 0.247 0.000 1.126 58 A CA -0.663 51.660 52.037 0.478 0.000 0.695 58 A CB 1.438 20.664 19.000 0.376 0.000 1.290 58 A HN 0.910 nan 8.150 nan 0.000 0.414 59 G N -0.273 108.717 108.800 0.317 0.000 2.513 59 G HA2 0.716 4.675 3.960 -0.001 0.000 0.317 59 G HA3 0.716 4.675 3.960 -0.001 0.000 0.317 59 G C -0.002 175.075 174.900 0.294 0.000 1.277 59 G CA 0.195 45.397 45.100 0.169 0.000 0.955 59 G HN 1.561 nan 8.290 nan 0.000 0.484 60 A N 0.825 123.751 122.820 0.177 0.000 2.366 60 A HA 0.795 5.114 4.320 -0.001 0.000 0.249 60 A C 1.372 179.065 177.584 0.181 0.000 1.084 60 A CA 1.176 53.311 52.037 0.164 0.000 0.794 60 A CB -0.104 18.953 19.000 0.095 0.000 1.034 60 A HN 2.682 nan 8.150 nan 0.000 0.491 61 G N 0.804 109.708 108.800 0.174 0.000 2.498 61 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.245 61 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.245 61 G C 0.678 175.743 174.900 0.274 0.000 1.204 61 G CA 0.443 45.638 45.100 0.157 0.000 0.933 61 G HN 0.869 nan 8.290 nan 0.000 0.574 62 R N 1.513 122.100 120.500 0.146 0.000 2.276 62 R HA 0.129 4.468 4.340 -0.001 0.000 0.196 62 R C 0.999 177.150 176.300 -0.248 0.000 0.961 62 R CA 1.023 57.178 56.100 0.091 0.000 1.024 62 R CB -0.066 30.259 30.300 0.042 0.000 0.940 62 R HN 0.742 nan 8.270 nan 0.000 0.480 63 N N -1.532 116.937 118.700 -0.384 0.000 3.204 63 N HA -0.020 4.719 4.740 -0.001 0.000 0.285 63 N C -0.159 175.182 175.510 -0.282 0.000 1.536 63 N CA -0.727 51.985 53.050 -0.564 0.000 0.832 63 N CB 0.271 38.641 38.487 -0.195 0.000 1.645 63 N HN -0.179 nan 8.380 nan 0.000 0.586 64 F N 0.459 120.284 119.950 -0.208 0.000 2.092 64 F HA 0.404 4.930 4.527 -0.001 0.000 0.286 64 F C 0.643 176.484 175.800 0.070 0.000 1.116 64 F CA 1.352 59.373 58.000 0.035 0.000 1.185 64 F CB 0.004 39.037 39.000 0.054 0.000 1.034 64 F HN 0.627 nan 8.300 nan 0.000 0.479 65 S N -1.427 114.373 115.700 0.167 0.000 2.556 65 S HA 0.560 5.030 4.470 -0.001 0.000 0.280 65 S C -0.207 174.517 174.600 0.207 0.000 1.141 65 S CA -0.297 57.960 58.200 0.095 0.000 0.883 65 S CB 1.075 64.291 63.200 0.027 0.000 1.103 65 S HN 0.507 nan 8.310 nan 0.000 0.453 66 A N 2.651 125.597 122.820 0.210 0.000 2.278 66 A HA 0.624 4.943 4.320 -0.001 0.000 0.212 66 A C 1.508 179.283 177.584 0.317 0.000 1.213 66 A CA 0.940 53.185 52.037 0.346 0.000 0.840 66 A CB -1.458 17.700 19.000 0.263 0.000 0.866 66 A HN 2.318 nan 8.150 nan 0.000 0.489 67 G N -0.593 108.351 108.800 0.240 0.000 2.562 67 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.250 67 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.250 67 G C -0.031 174.961 174.900 0.152 0.000 1.269 67 G CA -0.186 45.052 45.100 0.230 0.000 0.919 67 G HN 1.060 nan 8.290 nan 0.000 0.574 68 F N 2.064 121.990 119.950 -0.039 0.000 2.604 68 F HA 0.286 4.813 4.527 -0.001 0.000 0.393 68 F C 0.937 176.477 175.800 -0.433 0.000 1.043 68 F CA 0.829 58.656 58.000 -0.287 0.000 1.227 68 F CB 0.505 39.196 39.000 -0.516 0.000 1.016 68 F HN 0.482 nan 8.300 nan 0.000 0.556 69 D N 6.148 126.109 120.400 -0.732 0.000 2.338 69 D HA 0.015 4.654 4.640 -0.001 0.000 0.255 69 D C 0.331 176.343 176.300 -0.480 0.000 1.237 69 D CA 0.125 53.852 54.000 -0.454 0.000 0.883 69 D CB 0.087 40.685 40.800 -0.336 0.000 1.087 69 D HN 0.441 nan 8.370 nan 0.000 0.485 70 F N 1.118 121.104 119.950 0.059 0.000 2.797 70 F HA 0.045 4.571 4.527 -0.002 0.000 0.302 70 F C 1.463 177.371 175.800 0.180 0.000 1.130 70 F CA -0.034 58.057 58.000 0.152 0.000 1.387 70 F CB -0.130 38.867 39.000 -0.006 0.000 1.107 70 F HN 0.123 nan 8.300 nan 0.000 0.577 71 T N 2.191 116.865 114.554 0.199 0.000 2.822 71 T HA -0.070 4.279 4.350 -0.001 0.000 0.288 71 T C 0.168 174.951 174.700 0.138 0.000 0.991 71 T CA 0.299 62.483 62.100 0.140 0.000 1.176 71 T CB -0.088 68.811 68.868 0.052 0.000 0.951 71 T HN 0.264 nan 8.240 nan 0.000 0.526 72 D N 0.910 121.387 120.400 0.129 0.000 2.837 72 D HA -0.225 4.414 4.640 -0.001 0.000 0.230 72 D C 0.691 177.046 176.300 0.092 0.000 1.152 72 D CA 1.061 55.096 54.000 0.057 0.000 0.736 72 D CB -1.626 39.188 40.800 0.024 0.000 1.084 72 D HN 0.965 nan 8.370 nan 0.000 0.429 73 Y N -0.413 119.950 120.300 0.104 0.000 2.352 73 Y HA -0.003 4.546 4.550 -0.001 0.000 0.292 73 Y C 1.906 177.856 175.900 0.083 0.000 1.136 73 Y CA 0.945 59.132 58.100 0.144 0.000 1.227 73 Y CB -0.043 38.579 38.460 0.270 0.000 0.991 73 Y HN -0.099 nan 8.280 nan 0.000 0.545 74 E N 0.863 120.596 120.200 -0.778 0.000 2.209 74 E HA -0.146 4.203 4.350 -0.001 0.000 0.196 74 E C 1.948 178.408 176.600 -0.233 0.000 0.993 74 E CA 1.899 57.937 56.400 -0.605 0.000 0.819 74 E CB -0.394 29.000 29.700 -0.509 0.000 0.745 74 E HN 0.762 nan 8.360 nan 0.000 0.477 75 T N -2.292 112.183 114.554 -0.132 0.000 3.107 75 T HA 0.123 4.472 4.350 -0.001 0.000 0.249 75 T C 0.871 175.565 174.700 -0.010 0.000 1.096 75 T CA -0.101 61.965 62.100 -0.057 0.000 1.012 75 T CB 0.334 69.180 68.868 -0.038 0.000 0.977 75 T HN -0.079 nan 8.240 nan 0.000 0.527 76 Q N 2.131 121.941 119.800 0.017 0.000 2.245 76 Q HA 0.507 4.847 4.340 -0.001 0.000 0.256 76 Q C -0.027 176.021 176.000 0.080 0.000 0.942 76 Q CA -0.689 55.155 55.803 0.068 0.000 0.896 76 Q CB 1.893 30.706 28.738 0.125 0.000 1.272 76 Q HN 0.546 nan 8.270 nan 0.000 0.442 77 S N 0.950 116.699 115.700 0.082 0.000 2.608 77 S HA 0.066 4.535 4.470 -0.001 0.000 0.261 77 S C 0.821 175.500 174.600 0.132 0.000 1.314 77 S CA -0.444 57.808 58.200 0.086 0.000 0.992 77 S CB 0.856 64.098 63.200 0.069 0.000 0.935 77 S HN 0.690 nan 8.310 nan 0.000 0.564 78 E N 1.300 121.581 120.200 0.136 0.000 2.070 78 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 78 E C 2.167 178.871 176.600 0.172 0.000 1.004 78 E CA 1.348 57.861 56.400 0.188 0.000 0.805 78 E CB -0.876 28.919 29.700 0.160 0.000 0.744 78 E HN 0.892 nan 8.360 nan 0.000 0.451 79 G N 1.386 110.255 108.800 0.115 0.000 2.418 79 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 79 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 79 G C 1.138 176.102 174.900 0.107 0.000 1.158 79 G CA 1.058 46.212 45.100 0.091 0.000 0.771 79 G HN 0.143 nan 8.290 nan 0.000 0.545 80 D N 0.594 121.066 120.400 0.120 0.000 2.117 80 D HA -0.075 4.564 4.640 -0.001 0.000 0.197 80 D C 2.657 179.071 176.300 0.189 0.000 0.987 80 D CA 0.558 54.636 54.000 0.130 0.000 0.829 80 D CB -0.261 40.611 40.800 0.120 0.000 0.961 80 D HN 0.318 nan 8.370 nan 0.000 0.460 81 L N 0.158 121.527 121.223 0.243 0.000 2.056 81 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 81 L C 2.455 179.488 176.870 0.272 0.000 1.078 81 L CA 0.388 55.428 54.840 0.332 0.000 0.749 81 L CB -0.391 41.890 42.059 0.371 0.000 0.901 81 L HN 0.063 nan 8.230 nan 0.000 0.433 82 L N 0.022 121.352 121.223 0.178 0.000 2.017 82 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 82 L C 2.379 179.294 176.870 0.075 0.000 1.073 82 L CA 1.625 56.496 54.840 0.052 0.000 0.745 82 L CB -0.585 41.470 42.059 -0.007 0.000 0.894 82 L HN 0.106 nan 8.230 nan 0.000 0.432 83 L N -0.010 121.269 121.223 0.093 0.000 2.013 83 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 83 L C 2.707 179.646 176.870 0.114 0.000 1.073 83 L CA 1.930 56.822 54.840 0.086 0.000 0.753 83 L CB -0.711 41.395 42.059 0.078 0.000 0.890 83 L HN 0.294 nan 8.230 nan 0.000 0.432 84 R N -1.618 118.988 120.500 0.176 0.000 2.096 84 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 84 R C 2.158 178.609 176.300 0.252 0.000 1.127 84 R CA 1.638 57.871 56.100 0.223 0.000 0.968 84 R CB -0.349 30.149 30.300 0.329 0.000 0.861 84 R HN 0.369 nan 8.270 nan 0.000 0.440 85 M N 0.018 119.762 119.600 0.239 0.000 2.175 85 M HA -0.101 4.378 4.480 -0.001 0.000 0.264 85 M C 2.321 178.680 176.300 0.099 0.000 1.063 85 M CA 1.270 56.669 55.300 0.165 0.000 1.119 85 M CB -0.462 32.191 32.600 0.088 0.000 1.377 85 M HN 0.002 nan 8.290 nan 0.000 0.415 86 V N 0.345 120.301 119.914 0.071 0.000 2.343 86 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 86 V C 2.594 178.721 176.094 0.054 0.000 1.051 86 V CA 1.496 63.824 62.300 0.046 0.000 1.036 86 V CB -0.648 31.193 31.823 0.031 0.000 0.654 86 V HN 0.372 nan 8.190 nan 0.000 0.451 87 R N -0.274 120.266 120.500 0.067 0.000 2.096 87 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 87 R C 2.129 178.465 176.300 0.060 0.000 1.127 87 R CA 1.470 57.605 56.100 0.059 0.000 0.968 87 R CB -0.860 29.474 30.300 0.057 0.000 0.861 87 R HN 0.472 nan 8.270 nan 0.000 0.440 88 I N 0.674 121.295 120.570 0.084 0.000 2.179 88 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 88 I C 2.467 178.622 176.117 0.065 0.000 1.088 88 I CA 1.371 62.721 61.300 0.084 0.000 1.357 88 I CB -0.250 37.829 38.000 0.132 0.000 1.051 88 I HN 0.093 nan 8.210 nan 0.000 0.409 89 E N 1.165 121.402 120.200 0.063 0.000 2.085 89 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 89 E C 2.174 178.796 176.600 0.037 0.000 0.994 89 E CA 1.715 58.144 56.400 0.048 0.000 0.801 89 E CB -0.207 29.518 29.700 0.042 0.000 0.743 89 E HN 0.352 nan 8.360 nan 0.000 0.453 90 M N -0.461 119.161 119.600 0.036 0.000 2.117 90 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 90 M C 2.172 178.487 176.300 0.025 0.000 1.065 90 M CA 1.187 56.505 55.300 0.030 0.000 1.114 90 M CB -0.356 32.263 32.600 0.031 0.000 1.361 90 M HN 0.240 nan 8.290 nan 0.000 0.408 91 L N 0.942 122.179 121.223 0.023 0.000 1.994 91 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 91 L C 2.088 178.952 176.870 -0.010 0.000 1.071 91 L CA 1.886 56.730 54.840 0.006 0.000 0.745 91 L CB -0.724 41.338 42.059 0.005 0.000 0.892 91 L HN 0.246 nan 8.230 nan 0.000 0.431 92 L N -0.865 120.358 121.223 -0.000 0.000 2.079 92 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 92 L C 2.691 179.557 176.870 -0.006 0.000 1.081 92 L CA 1.545 56.380 54.840 -0.009 0.000 0.752 92 L CB -0.691 41.383 42.059 0.024 0.000 0.896 92 L HN 0.439 nan 8.230 nan 0.000 0.433 93 Q N -0.363 119.443 119.800 0.010 0.000 2.119 93 Q HA -0.179 4.160 4.340 -0.001 0.000 0.201 93 Q C 2.387 178.399 176.000 0.020 0.000 0.972 93 Q CA 1.225 57.033 55.803 0.009 0.000 0.847 93 Q CB -0.043 28.703 28.738 0.014 0.000 0.903 93 Q HN 0.441 nan 8.270 nan 0.000 0.433 94 R N -0.178 120.346 120.500 0.041 0.000 2.081 94 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 94 R C 2.318 178.705 176.300 0.146 0.000 1.131 94 R CA 1.282 57.447 56.100 0.107 0.000 0.960 94 R CB -0.263 30.084 30.300 0.077 0.000 0.856 94 R HN 0.077 nan 8.270 nan 0.000 0.436 95 V N 0.741 120.680 119.914 0.042 0.000 2.270 95 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 95 V C 2.397 178.490 176.094 -0.003 0.000 1.043 95 V CA 1.970 64.276 62.300 0.010 0.000 1.014 95 V CB -0.790 30.933 31.823 -0.166 0.000 0.645 95 V HN 0.423 nan 8.190 nan 0.000 0.447 96 A N 0.532 123.332 122.820 -0.033 0.000 1.908 96 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 96 A C 2.127 179.679 177.584 -0.054 0.000 1.181 96 A CA 1.996 54.002 52.037 -0.051 0.000 0.627 96 A CB -0.999 17.973 19.000 -0.046 0.000 0.818 96 A HN 0.607 nan 8.150 nan 0.000 0.445 97 G N -0.757 108.024 108.800 -0.031 0.000 3.314 97 G HA2 0.318 4.277 3.960 -0.001 0.000 0.238 97 G HA3 0.318 4.277 3.960 -0.001 0.000 0.238 97 G C 0.470 175.336 174.900 -0.057 0.000 1.184 97 G CA 0.630 45.705 45.100 -0.042 0.000 0.806 97 G HN 0.449 nan 8.290 nan 0.000 0.536 98 S N 0.688 116.364 115.700 -0.040 0.000 2.549 98 S HA 0.241 4.710 4.470 -0.001 0.000 0.283 98 S C -0.823 173.736 174.600 -0.069 0.000 1.320 98 S CA -0.982 57.133 58.200 -0.141 0.000 1.058 98 S CB 1.454 64.713 63.200 0.098 0.000 0.882 98 S HN 0.032 nan 8.310 nan 0.000 0.498 99 P HA 0.029 nan 4.420 nan 0.000 0.223 99 P C -0.082 177.168 177.300 -0.084 0.000 1.151 99 P CA 0.505 63.516 63.100 -0.148 0.000 0.787 99 P CB 0.058 31.608 31.700 -0.249 0.000 0.788 100 S N 0.214 115.902 115.700 -0.021 0.000 2.576 100 S HA 0.191 4.660 4.470 -0.001 0.000 0.276 100 S C 0.176 174.881 174.600 0.174 0.000 1.339 100 S CA -0.539 57.683 58.200 0.037 0.000 1.039 100 S CB 0.053 63.284 63.200 0.051 0.000 0.902 100 S HN -0.043 nan 8.310 nan 0.000 0.516 101 L N 3.300 124.595 121.223 0.119 0.000 2.456 101 L HA 0.301 4.640 4.340 -0.001 0.000 0.272 101 L C 0.433 177.259 176.870 -0.073 0.000 1.189 101 L CA 0.722 55.529 54.840 -0.056 0.000 0.846 101 L CB 0.213 42.121 42.059 -0.252 0.000 1.111 101 L HN 0.818 nan 8.230 nan 0.000 0.475 102 T N 3.480 117.965 114.554 -0.114 0.000 2.861 102 T HA 0.650 4.999 4.350 -0.001 0.000 0.287 102 T C -0.850 173.860 174.700 0.018 0.000 1.003 102 T CA -0.759 61.363 62.100 0.038 0.000 0.977 102 T CB 1.492 70.418 68.868 0.097 0.000 0.996 102 T HN 0.624 nan 8.240 nan 0.000 0.448 103 L N 2.165 123.475 121.223 0.145 0.000 2.410 103 L HA 0.885 5.224 4.340 -0.001 0.000 0.270 103 L C -0.963 176.041 176.870 0.223 0.000 0.983 103 L CA -0.688 54.249 54.840 0.162 0.000 0.822 103 L CB 1.592 43.752 42.059 0.168 0.000 1.285 103 L HN 1.117 nan 8.230 nan 0.000 0.409 104 A N 5.772 128.640 122.820 0.080 0.000 2.355 104 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 104 A C -1.543 176.094 177.584 0.087 0.000 1.094 104 A CA -0.494 51.607 52.037 0.106 0.000 0.764 104 A CB 1.141 20.035 19.000 -0.176 0.000 1.230 104 A HN 0.692 nan 8.150 nan 0.000 0.448 105 L N 2.216 123.503 121.223 0.106 0.000 2.342 105 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 105 L C 0.272 177.144 176.870 0.003 0.000 0.997 105 L CA -0.381 54.274 54.840 -0.309 0.000 0.838 105 L CB 1.665 43.031 42.059 -1.154 0.000 1.224 105 L HN 0.801 nan 8.230 nan 0.000 0.416 106 A N 2.747 125.660 122.820 0.155 0.000 2.337 106 A HA 0.914 5.233 4.320 -0.001 0.000 0.331 106 A C -0.902 176.982 177.584 0.499 0.000 1.137 106 A CA -0.395 51.751 52.037 0.181 0.000 0.807 106 A CB 0.995 19.666 19.000 -0.548 0.000 1.250 106 A HN 0.830 nan 8.150 nan 0.000 0.468 107 H N -0.770 118.454 119.070 0.256 0.000 2.966 107 H HA 0.725 5.281 4.556 -0.001 0.000 0.330 107 H C 0.297 175.626 175.328 0.001 0.000 1.292 107 H CA -0.395 55.745 56.048 0.154 0.000 1.127 107 H CB 0.514 30.411 29.762 0.225 0.000 1.863 107 H HN 2.114 nan 8.280 nan 0.000 0.543 108 G N 0.906 109.643 108.800 -0.105 0.000 2.601 108 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 108 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 108 G C -0.768 173.955 174.900 -0.296 0.000 1.289 108 G CA -0.028 44.955 45.100 -0.195 0.000 0.920 108 G HN 0.871 nan 8.290 nan 0.000 0.571 109 R N 1.211 121.562 120.500 -0.247 0.000 2.229 109 R HA 0.446 4.785 4.340 -0.001 0.000 0.328 109 R C -0.287 175.761 176.300 -0.421 0.000 1.009 109 R CA -0.638 55.245 56.100 -0.362 0.000 0.864 109 R CB 0.787 30.995 30.300 -0.154 0.000 1.085 109 R HN 0.519 nan 8.270 nan 0.000 0.453 110 N N 3.128 121.410 118.700 -0.696 0.000 2.269 110 N HA 0.461 5.201 4.740 -0.001 0.000 0.304 110 N C -1.124 174.022 175.510 -0.606 0.000 1.072 110 N CA -0.371 52.422 53.050 -0.430 0.000 0.802 110 N CB 1.876 40.222 38.487 -0.235 0.000 1.348 110 N HN 0.238 nan 8.380 nan 0.000 0.484 111 F N -0.281 119.722 119.950 0.088 0.000 2.578 111 F HA 0.518 5.044 4.527 -0.002 0.000 0.311 111 F C 1.177 177.070 175.800 0.155 0.000 1.094 111 F CA -0.156 57.912 58.000 0.113 0.000 0.923 111 F CB 1.770 40.854 39.000 0.140 0.000 1.230 111 F HN 0.678 nan 8.300 nan 0.000 0.450 112 G N 1.648 110.643 108.800 0.324 0.000 2.622 112 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.307 112 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.307 112 G C 1.210 176.239 174.900 0.215 0.000 1.226 112 G CA 0.750 46.002 45.100 0.254 0.000 0.997 112 G HN 1.364 nan 8.290 nan 0.000 0.551 113 A N 0.042 122.998 122.820 0.227 0.000 2.070 113 A HA 0.260 4.579 4.320 -0.001 0.000 0.220 113 A C 2.841 180.562 177.584 0.228 0.000 1.159 113 A CA 2.460 54.616 52.037 0.200 0.000 0.656 113 A CB -1.045 18.072 19.000 0.196 0.000 0.800 113 A HN 2.109 nan 8.150 nan 0.000 0.453 114 G N -0.483 108.479 108.800 0.269 0.000 2.402 114 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.216 114 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.216 114 G C 1.464 176.630 174.900 0.444 0.000 1.162 114 G CA 1.193 46.506 45.100 0.355 0.000 0.777 114 G HN 0.323 nan 8.290 nan 0.000 0.539 115 V N 1.479 121.595 119.914 0.336 0.000 2.407 115 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 115 V C 2.477 178.797 176.094 0.376 0.000 1.055 115 V CA 2.011 64.527 62.300 0.359 0.000 1.049 115 V CB -0.357 31.603 31.823 0.228 0.000 0.662 115 V HN 0.296 nan 8.190 nan 0.000 0.455 116 D N -0.010 120.547 120.400 0.263 0.000 2.144 116 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 116 D C 2.040 178.454 176.300 0.190 0.000 0.978 116 D CA 1.048 55.176 54.000 0.213 0.000 0.833 116 D CB -0.144 40.743 40.800 0.145 0.000 0.961 116 D HN 0.361 nan 8.370 nan 0.000 0.470 117 L N 0.367 121.718 121.223 0.213 0.000 2.017 117 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 117 L C 2.138 179.087 176.870 0.131 0.000 1.073 117 L CA 1.358 56.283 54.840 0.142 0.000 0.745 117 L CB -0.821 41.362 42.059 0.208 0.000 0.894 117 L HN -0.100 nan 8.230 nan 0.000 0.432 118 F N 0.498 120.481 119.950 0.056 0.000 2.095 118 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 118 F C 2.328 178.020 175.800 -0.180 0.000 1.104 118 F CA 1.829 59.690 58.000 -0.231 0.000 1.232 118 F CB -0.734 38.073 39.000 -0.322 0.000 0.987 118 F HN 0.166 nan 8.300 nan 0.000 0.475 119 A N -0.005 122.858 122.820 0.072 0.000 2.019 119 A HA 0.012 4.331 4.320 -0.001 0.000 0.219 119 A C 2.313 179.864 177.584 -0.056 0.000 1.164 119 A CA 1.440 53.508 52.037 0.052 0.000 0.644 119 A CB -1.448 17.834 19.000 0.471 0.000 0.805 119 A HN 0.485 nan 8.150 nan 0.000 0.449 120 A N -1.185 121.603 122.820 -0.055 0.000 2.067 120 A HA 0.054 4.373 4.320 -0.001 0.000 0.219 120 A C 1.158 178.652 177.584 -0.150 0.000 1.158 120 A CA 0.806 52.791 52.037 -0.086 0.000 0.661 120 A CB -0.922 18.024 19.000 -0.091 0.000 0.801 120 A HN 0.516 nan 8.150 nan 0.000 0.452 121 C N 0.602 119.768 119.300 -0.223 0.000 2.601 121 C HA 0.302 4.761 4.460 -0.001 0.000 0.409 121 C C 1.735 176.600 174.990 -0.209 0.000 1.293 121 C CA -0.742 58.157 59.018 -0.198 0.000 2.101 121 C CB 0.765 28.391 27.740 -0.189 0.000 2.639 121 C HN 0.468 nan 8.230 nan 0.000 0.592 122 K N 1.050 121.372 120.400 -0.130 0.000 2.076 122 K HA -0.017 4.302 4.320 -0.001 0.000 0.204 122 K C -0.008 176.667 176.600 0.125 0.000 1.051 122 K CA 1.133 57.383 56.287 -0.061 0.000 0.949 122 K CB -0.003 32.425 32.500 -0.120 0.000 0.726 122 K HN 0.669 nan 8.250 nan 0.000 0.443 123 W N 1.901 123.060 121.300 -0.234 0.000 2.391 123 W HA 0.394 5.053 4.660 -0.002 0.000 0.311 123 W C -0.042 176.251 176.519 -0.377 0.000 1.087 123 W CA -0.824 56.361 57.345 -0.265 0.000 1.209 123 W CB 0.660 30.067 29.460 -0.089 0.000 1.273 123 W HN -0.152 nan 8.180 nan 0.000 0.482 124 R N 2.706 122.947 120.500 -0.432 0.000 2.532 124 R HA 0.543 4.883 4.340 -0.001 0.000 0.297 124 R C -1.509 174.501 176.300 -0.484 0.000 0.984 124 R CA -0.798 54.916 56.100 -0.643 0.000 0.884 124 R CB 1.968 31.627 30.300 -1.069 0.000 1.182 124 R HN 0.418 nan 8.270 nan 0.000 0.442 125 Y N 0.981 121.276 120.300 -0.008 0.000 2.545 125 Y HA 0.573 5.122 4.550 -0.001 0.000 0.348 125 Y C -0.043 176.045 175.900 0.312 0.000 1.002 125 Y CA -0.733 57.440 58.100 0.123 0.000 1.039 125 Y CB 2.044 40.504 38.460 -0.000 0.000 1.271 125 Y HN 0.679 nan 8.280 nan 0.000 0.467 126 C N -1.346 118.262 119.300 0.513 0.000 3.171 126 C HA 0.830 5.289 4.460 -0.001 0.000 0.308 126 C C 0.115 175.390 174.990 0.475 0.000 1.334 126 C CA -0.909 58.391 59.018 0.471 0.000 1.473 126 C CB 0.934 28.914 27.740 0.400 0.000 1.866 126 C HN 0.996 nan 8.230 nan 0.000 0.465 127 T N -0.943 113.880 114.554 0.448 0.000 2.900 127 T HA 0.322 4.671 4.350 -0.001 0.000 0.307 127 T C -1.707 173.106 174.700 0.189 0.000 1.065 127 T CA -0.406 61.865 62.100 0.286 0.000 1.105 127 T CB 0.188 69.171 68.868 0.193 0.000 0.979 127 T HN 0.640 nan 8.240 nan 0.000 0.544 128 P HA -0.084 nan 4.420 nan 0.000 0.218 128 P C 0.714 178.059 177.300 0.074 0.000 1.146 128 P CA 1.041 64.206 63.100 0.109 0.000 0.813 128 P CB 0.007 31.755 31.700 0.080 0.000 0.778 129 E N -1.325 118.905 120.200 0.050 0.000 2.474 129 E HA 0.255 4.604 4.350 -0.001 0.000 0.195 129 E C 0.708 177.282 176.600 -0.043 0.000 1.039 129 E CA -0.203 56.203 56.400 0.011 0.000 0.881 129 E CB -0.342 29.364 29.700 0.010 0.000 0.970 129 E HN 0.137 nan 8.360 nan 0.000 0.486 130 A N 0.950 123.734 122.820 -0.059 0.000 2.425 130 A HA 0.613 4.932 4.320 -0.001 0.000 0.242 130 A C 0.700 178.024 177.584 -0.433 0.000 1.077 130 A CA 0.448 52.329 52.037 -0.260 0.000 0.781 130 A CB 0.377 19.205 19.000 -0.287 0.000 1.020 130 A HN 0.226 nan 8.150 nan 0.000 0.494 131 G N -0.504 107.859 108.800 -0.728 0.000 2.612 131 G HA2 0.671 4.630 3.960 -0.001 0.000 0.298 131 G HA3 0.671 4.630 3.960 -0.001 0.000 0.298 131 G C -1.250 172.918 174.900 -1.220 0.000 1.336 131 G CA -0.521 44.133 45.100 -0.744 0.000 0.953 131 G HN 0.473 nan 8.290 nan 0.000 0.482 132 F N -0.309 119.214 119.950 -0.711 0.000 2.588 132 F HA 0.797 5.323 4.527 -0.001 0.000 0.310 132 F C 0.256 175.571 175.800 -0.809 0.000 1.082 132 F CA -0.939 56.530 58.000 -0.885 0.000 0.929 132 F CB 3.004 41.220 39.000 -1.307 0.000 1.254 132 F HN 0.450 nan 8.300 nan 0.000 0.455 133 R N 2.410 122.690 120.500 -0.368 0.000 2.536 133 R HA 0.577 4.916 4.340 -0.001 0.000 0.269 133 R C -1.997 174.317 176.300 0.023 0.000 1.113 133 R CA -0.612 55.419 56.100 -0.115 0.000 0.948 133 R CB 1.692 32.001 30.300 0.014 0.000 1.237 133 R HN 0.855 nan 8.270 nan 0.000 0.441 134 M N 6.464 126.072 119.600 0.014 0.000 2.131 134 M HA 0.305 4.784 4.480 -0.001 0.000 0.345 134 M C -1.758 174.526 176.300 -0.027 0.000 1.060 134 M CA -1.581 53.715 55.300 -0.007 0.000 1.011 134 M CB 1.910 34.432 32.600 -0.130 0.000 1.328 134 M HN 0.361 nan 8.290 nan 0.000 0.396 135 P HA 0.147 nan 4.420 nan 0.000 0.261 135 P C 1.220 178.279 177.300 -0.403 0.000 1.268 135 P CA 0.356 63.391 63.100 -0.108 0.000 0.833 135 P CB 0.291 32.002 31.700 0.018 0.000 1.231 136 G N 1.212 109.743 108.800 -0.449 0.000 2.462 136 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 136 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 136 G C 1.456 175.734 174.900 -1.035 0.000 1.121 136 G CA 0.406 44.902 45.100 -1.007 0.000 0.758 136 G HN 0.243 nan 8.290 nan 0.000 0.559 137 L N 0.002 120.917 121.223 -0.514 0.000 2.191 137 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 137 L C 2.768 179.462 176.870 -0.294 0.000 1.103 137 L CA 0.780 55.419 54.840 -0.336 0.000 0.769 137 L CB -0.206 41.742 42.059 -0.186 0.000 0.908 137 L HN 0.036 nan 8.230 nan 0.000 0.438 138 K N 0.644 120.852 120.400 -0.320 0.000 2.160 138 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 138 K C 1.431 177.997 176.600 -0.056 0.000 1.047 138 K CA 1.602 57.795 56.287 -0.157 0.000 0.930 138 K CB -0.483 31.962 32.500 -0.093 0.000 0.720 138 K HN 0.513 nan 8.250 nan 0.000 0.450 139 F N -2.289 117.564 119.950 -0.162 0.000 2.708 139 F HA 0.511 5.037 4.527 -0.001 0.000 0.300 139 F C 0.883 176.702 175.800 0.031 0.000 1.118 139 F CA -0.196 57.756 58.000 -0.079 0.000 1.307 139 F CB 0.141 39.043 39.000 -0.164 0.000 0.986 139 F HN 0.063 nan 8.300 nan 0.000 0.522 140 G N 1.078 109.816 108.800 -0.103 0.000 2.176 140 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.253 140 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.253 140 G C -0.221 174.644 174.900 -0.058 0.000 0.979 140 G CA 0.058 45.144 45.100 -0.023 0.000 0.641 140 G HN 0.514 nan 8.290 nan 0.000 0.530 141 L N 1.466 122.563 121.223 -0.210 0.000 2.410 141 L HA 0.593 4.933 4.340 -0.001 0.000 0.273 141 L C 0.398 177.174 176.870 -0.157 0.000 1.152 141 L CA -0.164 54.590 54.840 -0.143 0.000 0.855 141 L CB 1.470 43.396 42.059 -0.221 0.000 1.129 141 L HN 0.107 nan 8.230 nan 0.000 0.463 142 V N 7.201 127.060 119.914 -0.093 0.000 2.250 142 V HA 0.368 4.487 4.120 -0.001 0.000 0.268 142 V C -0.523 175.545 176.094 -0.044 0.000 1.043 142 V CA -0.431 61.825 62.300 -0.073 0.000 0.814 142 V CB 0.775 32.562 31.823 -0.060 0.000 1.072 142 V HN 0.600 nan 8.190 nan 0.000 0.451 143 L N 3.582 124.783 121.223 -0.037 0.000 2.406 143 L HA 0.883 5.222 4.340 -0.001 0.000 0.272 143 L C 0.730 177.610 176.870 0.017 0.000 0.980 143 L CA 1.033 55.874 54.840 0.001 0.000 0.831 143 L CB 1.740 43.811 42.059 0.020 0.000 1.253 143 L HN 0.644 nan 8.230 nan 0.000 0.406 144 G N 2.237 111.066 108.800 0.047 0.000 2.184 144 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.264 144 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.264 144 G C 0.757 175.717 174.900 0.099 0.000 0.975 144 G CA 0.821 45.970 45.100 0.082 0.000 0.642 144 G HN 0.723 nan 8.290 nan 0.000 0.536 145 T N 0.342 114.930 114.554 0.057 0.000 2.607 145 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 145 T C 2.352 177.096 174.700 0.073 0.000 1.049 145 T CA 1.678 63.813 62.100 0.058 0.000 1.162 145 T CB -0.205 68.664 68.868 0.003 0.000 0.863 145 T HN 0.557 nan 8.240 nan 0.000 0.424 146 R N 0.540 121.049 120.500 0.014 0.000 2.092 146 R HA 0.071 4.410 4.340 -0.001 0.000 0.231 146 R C 2.845 179.191 176.300 0.077 0.000 1.119 146 R CA 0.970 57.022 56.100 -0.081 0.000 0.970 146 R CB -0.184 29.875 30.300 -0.403 0.000 0.864 146 R HN 0.357 nan 8.270 nan 0.000 0.440 147 R N -0.360 120.263 120.500 0.205 0.000 2.081 147 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 147 R C 2.093 178.515 176.300 0.202 0.000 1.131 147 R CA 1.416 57.649 56.100 0.221 0.000 0.960 147 R CB -0.363 30.049 30.300 0.187 0.000 0.856 147 R HN 0.157 nan 8.270 nan 0.000 0.436 148 F N 1.915 121.895 119.950 0.049 0.000 2.102 148 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 148 F C 2.606 178.388 175.800 -0.031 0.000 1.105 148 F CA 1.460 59.468 58.000 0.013 0.000 1.239 148 F CB -0.268 38.703 39.000 -0.049 0.000 0.991 148 F HN -0.164 nan 8.300 nan 0.000 0.474 149 R N 0.438 120.908 120.500 -0.050 0.000 2.096 149 R HA -0.208 4.132 4.340 -0.001 0.000 0.240 149 R C 1.802 178.011 176.300 -0.151 0.000 1.139 149 R CA 2.293 58.302 56.100 -0.152 0.000 0.952 149 R CB -0.790 29.465 30.300 -0.075 0.000 0.854 149 R HN 0.238 nan 8.270 nan 0.000 0.436 150 D N 0.324 120.690 120.400 -0.057 0.000 2.182 150 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 150 D C 1.919 178.175 176.300 -0.073 0.000 0.986 150 D CA 1.221 55.205 54.000 -0.026 0.000 0.847 150 D CB -0.096 40.748 40.800 0.072 0.000 0.942 150 D HN 0.385 nan 8.370 nan 0.000 0.467 151 I N 0.251 120.757 120.570 -0.107 0.000 2.162 151 I HA -0.170 3.999 4.170 -0.001 0.000 0.238 151 I C 2.316 178.311 176.117 -0.203 0.000 1.076 151 I CA 0.856 62.084 61.300 -0.120 0.000 1.353 151 I CB -0.110 37.872 38.000 -0.030 0.000 1.063 151 I HN -0.051 nan 8.210 nan 0.000 0.408 152 V N -1.461 118.220 119.914 -0.388 0.000 3.590 152 V HA 0.515 4.635 4.120 -0.001 0.000 0.265 152 V C 0.813 176.725 176.094 -0.304 0.000 1.239 152 V CA 0.210 62.262 62.300 -0.414 0.000 1.117 152 V CB -0.827 30.552 31.823 -0.740 0.000 0.818 152 V HN 0.545 nan 8.190 nan 0.000 0.451 153 G N -0.576 108.070 108.800 -0.257 0.000 2.692 153 G HA2 0.232 4.192 3.960 -0.001 0.000 0.686 153 G HA3 0.232 4.192 3.960 -0.001 0.000 0.686 153 G C 0.516 175.312 174.900 -0.173 0.000 1.243 153 G CA -0.349 44.646 45.100 -0.175 0.000 0.782 153 G HN 1.268 nan 8.290 nan 0.000 0.625 154 A N 0.088 122.836 122.820 -0.119 0.000 1.940 154 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 154 A C 2.095 179.626 177.584 -0.088 0.000 1.176 154 A CA 2.505 54.485 52.037 -0.096 0.000 0.631 154 A CB -0.445 18.512 19.000 -0.072 0.000 0.814 154 A HN 1.023 nan 8.150 nan 0.000 0.446 155 D N -1.101 119.247 120.400 -0.088 0.000 2.087 155 D HA -0.191 4.448 4.640 -0.001 0.000 0.192 155 D C 1.906 178.153 176.300 -0.089 0.000 0.993 155 D CA 1.523 55.477 54.000 -0.076 0.000 0.828 155 D CB -0.115 40.643 40.800 -0.070 0.000 0.968 155 D HN 0.344 nan 8.370 nan 0.000 0.448 156 Q N 0.175 119.898 119.800 -0.129 0.000 2.167 156 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 156 Q C 2.129 178.039 176.000 -0.150 0.000 0.970 156 Q CA 1.043 56.752 55.803 -0.157 0.000 0.855 156 Q CB -0.398 28.209 28.738 -0.218 0.000 0.911 156 Q HN 0.369 nan 8.270 nan 0.000 0.438 157 A N 0.761 123.479 122.820 -0.171 0.000 1.877 157 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 157 A C 2.116 179.720 177.584 0.033 0.000 1.186 157 A CA 1.399 53.416 52.037 -0.034 0.000 0.620 157 A CB -0.683 18.279 19.000 -0.063 0.000 0.822 157 A HN 0.350 nan 8.150 nan 0.000 0.443 158 L N 0.066 121.277 121.223 -0.019 0.000 2.046 158 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 158 L C 2.526 179.390 176.870 -0.010 0.000 1.077 158 L CA 2.566 57.398 54.840 -0.014 0.000 0.747 158 L CB -0.730 41.313 42.059 -0.026 0.000 0.896 158 L HN 0.302 nan 8.230 nan 0.000 0.432 159 S N -0.360 115.327 115.700 -0.022 0.000 2.370 159 S HA -0.171 4.298 4.470 -0.001 0.000 0.226 159 S C 1.927 176.527 174.600 -0.001 0.000 1.033 159 S CA 2.011 60.201 58.200 -0.017 0.000 1.011 159 S CB -0.423 62.758 63.200 -0.033 0.000 0.852 159 S HN 0.483 nan 8.310 nan 0.000 0.457 160 I N 0.601 121.173 120.570 0.003 0.000 2.296 160 I HA -0.037 4.133 4.170 -0.001 0.000 0.242 160 I C 1.962 178.091 176.117 0.020 0.000 1.087 160 I CA 0.842 62.154 61.300 0.021 0.000 1.393 160 I CB -0.195 37.795 38.000 -0.017 0.000 1.093 160 I HN 0.183 nan 8.210 nan 0.000 0.421 161 L N 0.282 121.517 121.223 0.020 0.000 2.109 161 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 161 L C 2.624 179.483 176.870 -0.017 0.000 1.086 161 L CA 1.250 56.082 54.840 -0.014 0.000 0.760 161 L CB -1.081 40.977 42.059 -0.001 0.000 0.910 161 L HN 0.312 nan 8.230 nan 0.000 0.437 162 G N -0.181 108.615 108.800 -0.006 0.000 2.462 162 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.220 162 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.220 162 G C 1.451 176.347 174.900 -0.006 0.000 1.121 162 G CA 1.138 46.232 45.100 -0.010 0.000 0.758 162 G HN 0.515 nan 8.290 nan 0.000 0.559 163 S N -1.274 114.428 115.700 0.004 0.000 2.593 163 S HA 0.571 5.040 4.470 -0.001 0.000 0.236 163 S C 1.174 175.785 174.600 0.018 0.000 0.991 163 S CA 0.824 59.032 58.200 0.013 0.000 0.963 163 S CB 0.458 63.672 63.200 0.023 0.000 0.865 163 S HN 1.491 nan 8.310 nan 0.000 0.488 164 A N 1.786 124.607 122.820 0.001 0.000 2.596 164 A HA -0.238 4.081 4.320 -0.001 0.000 0.300 164 A C 0.560 178.172 177.584 0.047 0.000 1.495 164 A CA 1.210 53.244 52.037 -0.004 0.000 0.769 164 A CB -2.160 16.814 19.000 -0.043 0.000 1.047 164 A HN 0.969 nan 8.150 nan 0.000 0.436 165 R N -0.618 119.923 120.500 0.069 0.000 2.674 165 R HA 0.842 5.181 4.340 -0.001 0.000 0.266 165 R C 0.347 176.735 176.300 0.147 0.000 1.016 165 R CA -0.245 55.916 56.100 0.102 0.000 1.062 165 R CB 1.117 31.472 30.300 0.092 0.000 1.142 165 R HN 1.094 nan 8.270 nan 0.000 0.517 166 A N 1.589 124.485 122.820 0.127 0.000 2.386 166 A HA 0.474 4.793 4.320 -0.001 0.000 0.248 166 A C -0.535 177.181 177.584 0.219 0.000 1.082 166 A CA -0.499 51.592 52.037 0.089 0.000 0.789 166 A CB -0.130 18.887 19.000 0.029 0.000 1.025 166 A HN 0.668 nan 8.150 nan 0.000 0.490 167 F N 0.068 120.049 119.950 0.052 0.000 2.581 167 F HA 0.617 5.144 4.527 -0.001 0.000 0.311 167 F C -0.476 175.419 175.800 0.160 0.000 1.113 167 F CA -1.429 56.626 58.000 0.092 0.000 0.935 167 F CB 1.168 40.217 39.000 0.081 0.000 1.232 167 F HN 0.609 nan 8.300 nan 0.000 0.445 168 D N 2.376 122.918 120.400 0.238 0.000 2.478 168 D HA 0.493 5.132 4.640 -0.001 0.000 0.269 168 D C 1.081 177.561 176.300 0.300 0.000 1.232 168 D CA -0.256 53.833 54.000 0.148 0.000 1.059 168 D CB 0.646 41.498 40.800 0.087 0.000 1.104 168 D HN 0.725 nan 8.370 nan 0.000 0.566 169 A N -0.345 122.608 122.820 0.223 0.000 1.930 169 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 169 A C 1.684 179.427 177.584 0.266 0.000 1.175 169 A CA 1.562 53.781 52.037 0.302 0.000 0.627 169 A CB -0.754 18.370 19.000 0.207 0.000 0.815 169 A HN 0.556 nan 8.150 nan 0.000 0.443 170 D N -0.508 120.008 120.400 0.193 0.000 2.104 170 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 170 D C 1.890 178.291 176.300 0.168 0.000 0.994 170 D CA 1.607 55.700 54.000 0.154 0.000 0.830 170 D CB -0.345 40.522 40.800 0.112 0.000 0.959 170 D HN 0.720 nan 8.370 nan 0.000 0.452 171 E N 0.426 120.750 120.200 0.206 0.000 2.077 171 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 171 E C 2.014 178.747 176.600 0.223 0.000 0.989 171 E CA 1.078 57.596 56.400 0.197 0.000 0.800 171 E CB -0.012 29.829 29.700 0.236 0.000 0.746 171 E HN 0.163 nan 8.360 nan 0.000 0.452 172 A N 1.408 124.470 122.820 0.403 0.000 1.917 172 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 172 A C 2.207 179.955 177.584 0.273 0.000 1.182 172 A CA 1.841 54.150 52.037 0.454 0.000 0.633 172 A CB -0.626 18.761 19.000 0.643 0.000 0.819 172 A HN 0.249 nan 8.150 nan 0.000 0.448 173 R N -0.769 119.858 120.500 0.211 0.000 2.066 173 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 173 R C 2.489 178.829 176.300 0.067 0.000 1.131 173 R CA 1.418 57.590 56.100 0.120 0.000 0.955 173 R CB -0.302 30.066 30.300 0.114 0.000 0.851 173 R HN 0.555 nan 8.270 nan 0.000 0.432 174 R N 1.132 121.673 120.500 0.069 0.000 2.096 174 R HA -0.144 4.195 4.340 -0.001 0.000 0.240 174 R C 2.182 178.480 176.300 -0.004 0.000 1.139 174 R CA 2.142 58.259 56.100 0.029 0.000 0.952 174 R CB -0.452 29.868 30.300 0.033 0.000 0.854 174 R HN 0.517 nan 8.270 nan 0.000 0.436 175 I N -3.024 117.539 120.570 -0.012 0.000 3.564 175 I HA 0.291 4.460 4.170 -0.001 0.000 0.294 175 I C 0.807 176.884 176.117 -0.067 0.000 1.289 175 I CA 0.783 62.039 61.300 -0.074 0.000 1.325 175 I CB 0.314 38.219 38.000 -0.157 0.000 1.039 175 I HN 0.353 nan 8.210 nan 0.000 0.474 176 G N 1.242 110.031 108.800 -0.018 0.000 2.143 176 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.249 176 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.249 176 G C 0.435 175.334 174.900 -0.001 0.000 0.981 176 G CA 0.359 45.436 45.100 -0.037 0.000 0.665 176 G HN 0.490 nan 8.290 nan 0.000 0.528 177 F N 1.000 120.884 119.950 -0.110 0.000 2.367 177 F HA 0.373 4.900 4.527 -0.001 0.000 0.298 177 F C 1.425 177.193 175.800 -0.053 0.000 1.094 177 F CA 1.312 59.267 58.000 -0.075 0.000 1.409 177 F CB 0.322 39.328 39.000 0.011 0.000 1.064 177 F HN 0.537 nan 8.300 nan 0.000 0.528 178 V N -2.295 117.593 119.914 -0.044 0.000 2.823 178 V HA 0.471 4.590 4.120 -0.001 0.000 0.312 178 V C 0.900 176.863 176.094 -0.218 0.000 1.072 178 V CA -1.012 61.191 62.300 -0.161 0.000 0.937 178 V CB 1.788 33.652 31.823 0.069 0.000 1.013 178 V HN 0.054 nan 8.190 nan 0.000 0.430 179 R N 0.780 121.008 120.500 -0.454 0.000 2.092 179 R HA 0.133 4.472 4.340 -0.001 0.000 0.231 179 R C 0.092 176.254 176.300 -0.229 0.000 1.119 179 R CA 1.794 57.604 56.100 -0.484 0.000 0.970 179 R CB 0.068 29.809 30.300 -0.932 0.000 0.864 179 R HN 0.950 nan 8.270 nan 0.000 0.440 180 D N -2.929 117.411 120.400 -0.100 0.000 2.683 180 D HA 0.143 4.782 4.640 -0.001 0.000 0.246 180 D C -1.593 174.866 176.300 0.265 0.000 1.238 180 D CA -0.682 53.407 54.000 0.148 0.000 0.759 180 D CB 1.271 42.235 40.800 0.274 0.000 1.349 180 D HN -0.079 nan 8.370 nan 0.000 0.426 181 C N 1.951 121.392 119.300 0.235 0.000 2.303 181 C HA 0.903 5.362 4.460 -0.001 0.000 0.341 181 C C 0.233 175.384 174.990 0.267 0.000 1.244 181 C CA -0.333 58.841 59.018 0.261 0.000 1.765 181 C CB -0.811 27.047 27.740 0.196 0.000 2.379 181 C HN 0.501 nan 8.230 nan 0.000 0.530 182 A N 3.053 126.084 122.820 0.352 0.000 2.375 182 A HA 0.795 5.114 4.320 -0.001 0.000 0.295 182 A C -0.030 177.753 177.584 0.330 0.000 1.066 182 A CA -0.269 51.961 52.037 0.321 0.000 0.722 182 A CB 0.670 19.868 19.000 0.330 0.000 1.206 182 A HN 1.179 nan 8.150 nan 0.000 0.435 183 A N 1.488 124.366 122.820 0.097 0.000 2.448 183 A HA 0.332 4.651 4.320 -0.001 0.000 0.239 183 A C 0.967 178.275 177.584 -0.460 0.000 1.080 183 A CA 0.195 52.162 52.037 -0.118 0.000 0.779 183 A CB -0.021 18.920 19.000 -0.098 0.000 1.026 183 A HN 0.918 nan 8.150 nan 0.000 0.499 184 Q N 0.939 120.208 119.800 -0.886 0.000 2.297 184 Q HA -0.186 4.153 4.340 -0.001 0.000 0.208 184 Q C 2.190 177.828 176.000 -0.603 0.000 0.981 184 Q CA 1.342 56.288 55.803 -1.427 0.000 0.876 184 Q CB -0.377 27.622 28.738 -1.233 0.000 0.921 184 Q HN 0.890 nan 8.270 nan 0.000 0.446 185 A N 1.144 123.767 122.820 -0.329 0.000 1.978 185 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 185 A C 1.896 179.448 177.584 -0.054 0.000 1.170 185 A CA 1.303 53.254 52.037 -0.144 0.000 0.636 185 A CB -0.284 18.655 19.000 -0.101 0.000 0.810 185 A HN 0.356 nan 8.150 nan 0.000 0.448 186 Q N -1.835 117.952 119.800 -0.023 0.000 2.378 186 Q HA -0.128 4.211 4.340 -0.001 0.000 0.205 186 Q C 1.635 177.747 176.000 0.187 0.000 0.954 186 Q CA 0.592 56.443 55.803 0.080 0.000 0.901 186 Q CB -0.086 28.716 28.738 0.107 0.000 0.981 186 Q HN 0.893 nan 8.270 nan 0.000 0.483 187 W N 0.891 122.157 121.300 -0.058 0.000 2.358 187 W HA -0.058 4.601 4.660 -0.001 0.000 0.303 187 W C -0.761 175.737 176.519 -0.034 0.000 1.208 187 W CA 0.395 57.704 57.345 -0.059 0.000 1.274 187 W CB -2.010 27.442 29.460 -0.013 0.000 1.138 187 W HN 0.180 nan 8.180 nan 0.000 0.515 188 P HA -0.205 nan 4.420 nan 0.000 0.216 188 P C 1.708 179.057 177.300 0.082 0.000 1.153 188 P CA 3.287 66.456 63.100 0.116 0.000 0.858 188 P CB -0.321 31.427 31.700 0.080 0.000 0.789 189 A N -0.883 121.979 122.820 0.069 0.000 1.930 189 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 189 A C 2.201 179.810 177.584 0.042 0.000 1.175 189 A CA 1.369 53.436 52.037 0.050 0.000 0.627 189 A CB -1.591 17.432 19.000 0.039 0.000 0.815 189 A HN 0.115 nan 8.150 nan 0.000 0.443 190 L N -0.738 120.487 121.223 0.004 0.000 2.093 190 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 190 L C 2.432 179.333 176.870 0.052 0.000 1.085 190 L CA 1.137 55.942 54.840 -0.058 0.000 0.755 190 L CB -0.556 41.279 42.059 -0.372 0.000 0.904 190 L HN 0.354 nan 8.230 nan 0.000 0.435 191 I N -0.163 120.440 120.570 0.054 0.000 2.252 191 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 191 I C 2.118 178.286 176.117 0.085 0.000 1.102 191 I CA 1.118 62.466 61.300 0.080 0.000 1.385 191 I CB -0.394 37.652 38.000 0.077 0.000 1.064 191 I HN 0.222 nan 8.210 nan 0.000 0.414 192 D N 1.192 121.638 120.400 0.076 0.000 2.116 192 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 192 D C 2.255 178.610 176.300 0.092 0.000 0.998 192 D CA 1.773 55.816 54.000 0.071 0.000 0.836 192 D CB -0.267 40.569 40.800 0.061 0.000 0.951 192 D HN 0.375 nan 8.370 nan 0.000 0.449 193 A N 0.799 123.695 122.820 0.127 0.000 1.902 193 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 193 A C 2.308 180.043 177.584 0.251 0.000 1.181 193 A CA 2.294 54.444 52.037 0.188 0.000 0.623 193 A CB -0.790 18.338 19.000 0.213 0.000 0.818 193 A HN 0.240 nan 8.150 nan 0.000 0.443 194 A N -0.114 122.864 122.820 0.263 0.000 1.902 194 A HA 0.157 4.476 4.320 -0.001 0.000 0.217 194 A C 2.503 180.053 177.584 -0.057 0.000 1.181 194 A CA 2.107 54.190 52.037 0.077 0.000 0.623 194 A CB -1.020 18.045 19.000 0.107 0.000 0.818 194 A HN 1.065 nan 8.150 nan 0.000 0.443 195 A N -0.411 122.415 122.820 0.011 0.000 1.933 195 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 195 A C 2.023 179.606 177.584 -0.002 0.000 1.175 195 A CA 1.835 53.871 52.037 -0.003 0.000 0.628 195 A CB -0.539 18.475 19.000 0.023 0.000 0.814 195 A HN 0.686 nan 8.150 nan 0.000 0.444 196 E N -0.143 120.075 120.200 0.030 0.000 2.051 196 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 196 E C 2.164 178.780 176.600 0.025 0.000 0.991 196 E CA 1.122 57.544 56.400 0.037 0.000 0.799 196 E CB -0.267 29.472 29.700 0.065 0.000 0.748 196 E HN 0.538 nan 8.360 nan 0.000 0.449 197 A N 1.182 124.019 122.820 0.029 0.000 1.902 197 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 197 A C 2.412 179.950 177.584 -0.077 0.000 1.181 197 A CA 1.871 53.910 52.037 0.003 0.000 0.623 197 A CB -0.850 18.152 19.000 0.004 0.000 0.818 197 A HN 0.423 nan 8.150 nan 0.000 0.443 198 A N -0.304 122.436 122.820 -0.134 0.000 1.908 198 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 198 A C 2.243 179.782 177.584 -0.076 0.000 1.181 198 A CA 2.386 54.349 52.037 -0.123 0.000 0.627 198 A CB -1.278 17.647 19.000 -0.125 0.000 0.818 198 A HN 0.833 nan 8.150 nan 0.000 0.445 199 T N -3.158 111.366 114.554 -0.050 0.000 3.169 199 T HA 0.495 4.844 4.350 -0.001 0.000 0.250 199 T C 1.421 176.106 174.700 -0.026 0.000 1.111 199 T CA 0.773 62.852 62.100 -0.036 0.000 1.010 199 T CB 0.152 69.008 68.868 -0.021 0.000 0.984 199 T HN 0.474 nan 8.240 nan 0.000 0.537 200 A N 1.189 123.996 122.820 -0.021 0.000 2.067 200 A HA 0.401 4.720 4.320 -0.001 0.000 0.219 200 A C 0.933 178.506 177.584 -0.018 0.000 1.158 200 A CA 0.463 52.495 52.037 -0.008 0.000 0.661 200 A CB -0.285 18.720 19.000 0.010 0.000 0.801 200 A HN 0.613 nan 8.150 nan 0.000 0.452 201 L N 0.059 121.260 121.223 -0.037 0.000 2.323 201 L HA 0.372 4.711 4.340 -0.001 0.000 0.265 201 L C -0.764 176.069 176.870 -0.061 0.000 1.012 201 L CA -1.240 53.572 54.840 -0.048 0.000 0.820 201 L CB 1.644 43.665 42.059 -0.063 0.000 1.334 201 L HN 0.311 nan 8.230 nan 0.000 0.427 202 D N 0.516 120.882 120.400 -0.058 0.000 2.357 202 D HA 0.138 4.777 4.640 -0.001 0.000 0.242 202 D C -2.127 174.121 176.300 -0.087 0.000 1.153 202 D CA -1.673 52.290 54.000 -0.061 0.000 0.918 202 D CB 0.634 41.406 40.800 -0.047 0.000 1.181 202 D HN 0.121 nan 8.370 nan 0.000 0.435 203 P HA -0.179 nan 4.420 nan 0.000 0.216 203 P C 1.214 178.440 177.300 -0.123 0.000 1.153 203 P CA 2.592 65.625 63.100 -0.111 0.000 0.858 203 P CB -0.063 31.584 31.700 -0.089 0.000 0.789 204 A N -1.178 121.586 122.820 -0.094 0.000 1.898 204 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 204 A C 2.230 179.753 177.584 -0.100 0.000 1.181 204 A CA 2.335 54.319 52.037 -0.089 0.000 0.620 204 A CB -1.784 17.178 19.000 -0.063 0.000 0.819 204 A HN 0.171 nan 8.150 nan 0.000 0.442 205 T N -0.815 113.682 114.554 -0.095 0.000 2.777 205 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 205 T C 2.058 176.674 174.700 -0.140 0.000 1.040 205 T CA 1.341 63.386 62.100 -0.092 0.000 1.141 205 T CB -0.223 68.604 68.868 -0.068 0.000 0.868 205 T HN 0.559 nan 8.240 nan 0.000 0.444 206 R N 1.082 121.465 120.500 -0.194 0.000 2.083 206 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 206 R C 2.586 178.573 176.300 -0.523 0.000 1.137 206 R CA 1.556 57.441 56.100 -0.358 0.000 0.951 206 R CB -0.493 29.594 30.300 -0.356 0.000 0.851 206 R HN 0.369 nan 8.270 nan 0.000 0.434 207 A N -0.044 122.568 122.820 -0.345 0.000 1.877 207 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 207 A C 2.213 179.704 177.584 -0.156 0.000 1.186 207 A CA 2.094 53.974 52.037 -0.261 0.000 0.620 207 A CB -0.998 17.898 19.000 -0.174 0.000 0.822 207 A HN 0.482 nan 8.150 nan 0.000 0.443 208 T N 0.123 114.604 114.554 -0.122 0.000 2.708 208 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 208 T C 1.850 176.527 174.700 -0.039 0.000 1.037 208 T CA 1.552 63.611 62.100 -0.068 0.000 1.146 208 T CB -0.439 68.395 68.868 -0.057 0.000 0.865 208 T HN 0.325 nan 8.240 nan 0.000 0.435 209 L N 0.937 122.131 121.223 -0.048 0.000 2.013 209 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 209 L C 2.267 179.202 176.870 0.108 0.000 1.073 209 L CA 1.925 56.777 54.840 0.020 0.000 0.753 209 L CB -0.868 41.206 42.059 0.026 0.000 0.890 209 L HN 0.466 nan 8.230 nan 0.000 0.432 210 H N -1.278 117.757 119.070 -0.058 0.000 2.352 210 H HA -0.187 4.368 4.556 -0.001 0.000 0.299 210 H C 2.390 177.680 175.328 -0.063 0.000 1.097 210 H CA 1.194 57.202 56.048 -0.066 0.000 1.311 210 H CB 0.044 29.754 29.762 -0.087 0.000 1.377 210 H HN 0.326 nan 8.280 nan 0.000 0.504 211 R N 0.771 121.308 120.500 0.063 0.000 2.080 211 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 211 R C 2.338 178.637 176.300 -0.002 0.000 1.137 211 R CA 1.490 57.594 56.100 0.005 0.000 0.943 211 R CB -0.249 30.042 30.300 -0.015 0.000 0.846 211 R HN 0.089 nan 8.270 nan 0.000 0.431 212 V N 1.187 121.103 119.914 0.004 0.000 2.407 212 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 212 V C 2.249 178.343 176.094 -0.001 0.000 1.055 212 V CA 1.594 63.894 62.300 -0.001 0.000 1.049 212 V CB -0.304 31.519 31.823 0.000 0.000 0.662 212 V HN 0.354 nan 8.190 nan 0.000 0.455 213 L N -0.968 120.259 121.223 0.007 0.000 2.179 213 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 213 L C 1.633 178.488 176.870 -0.025 0.000 1.096 213 L CA 0.553 55.390 54.840 -0.005 0.000 0.779 213 L CB -0.209 41.850 42.059 0.001 0.000 0.922 213 L HN 0.190 nan 8.230 nan 0.000 0.443 214 R N 1.061 121.539 120.500 -0.036 0.000 2.543 214 R HA -0.010 4.329 4.340 -0.001 0.000 0.277 214 R C -0.421 175.839 176.300 -0.067 0.000 1.074 214 R CA -0.257 55.805 56.100 -0.063 0.000 1.076 214 R CB 0.529 30.782 30.300 -0.080 0.000 0.993 214 R HN -0.120 nan 8.270 nan 0.000 0.459 215 D N 2.667 123.017 120.400 -0.082 0.000 2.411 215 D HA 0.006 4.645 4.640 -0.001 0.000 0.225 215 D C -1.085 175.062 176.300 -0.256 0.000 1.156 215 D CA -0.270 53.684 54.000 -0.075 0.000 0.874 215 D CB 0.623 41.441 40.800 0.030 0.000 1.034 215 D HN 0.320 nan 8.370 nan 0.000 0.502 216 D N 2.708 122.998 120.400 -0.184 0.000 2.365 216 D HA 0.025 4.664 4.640 -0.001 0.000 0.237 216 D C -0.290 175.899 176.300 -0.185 0.000 1.190 216 D CA -0.303 53.557 54.000 -0.232 0.000 0.867 216 D CB 0.060 40.795 40.800 -0.107 0.000 1.050 216 D HN 0.543 nan 8.370 nan 0.000 0.491 217 H N 0.942 120.009 119.070 -0.005 0.000 2.528 217 H HA 0.336 4.891 4.556 -0.001 0.000 0.256 217 H C 0.411 175.739 175.328 -0.001 0.000 1.204 217 H CA -0.635 55.410 56.048 -0.004 0.000 0.955 217 H CB 0.230 29.989 29.762 -0.005 0.000 1.817 217 H HN 0.084 nan 8.280 nan 0.000 0.579 218 D N 1.233 121.633 120.400 0.001 0.000 2.104 218 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 218 D C 1.197 177.523 176.300 0.044 0.000 0.994 218 D CA 1.408 55.419 54.000 0.017 0.000 0.830 218 D CB 0.076 40.869 40.800 -0.013 0.000 0.959 218 D HN 0.449 nan 8.370 nan 0.000 0.452 219 D N 0.165 120.588 120.400 0.037 0.000 2.117 219 D HA -0.072 4.567 4.640 -0.001 0.000 0.197 219 D C 2.002 178.324 176.300 0.036 0.000 0.987 219 D CA 1.331 55.349 54.000 0.030 0.000 0.829 219 D CB -0.362 40.451 40.800 0.022 0.000 0.961 219 D HN 0.143 nan 8.370 nan 0.000 0.460 220 A N 0.952 123.804 122.820 0.053 0.000 1.933 220 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 220 A C 1.812 179.419 177.584 0.038 0.000 1.175 220 A CA 1.689 53.750 52.037 0.040 0.000 0.628 220 A CB -0.373 18.652 19.000 0.041 0.000 0.814 220 A HN 0.042 nan 8.150 nan 0.000 0.444 221 D N -0.491 119.954 120.400 0.075 0.000 2.097 221 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 221 D C 1.850 178.172 176.300 0.036 0.000 0.984 221 D CA 1.202 55.243 54.000 0.069 0.000 0.826 221 D CB -0.422 40.454 40.800 0.125 0.000 0.973 221 D HN 0.326 nan 8.370 nan 0.000 0.460 222 L N 0.923 122.166 121.223 0.033 0.000 2.056 222 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 222 L C 2.112 178.984 176.870 0.003 0.000 1.078 222 L CA 1.625 56.476 54.840 0.018 0.000 0.749 222 L CB -0.846 41.224 42.059 0.018 0.000 0.901 222 L HN -0.031 nan 8.230 nan 0.000 0.433 223 A N -0.451 122.371 122.820 0.003 0.000 1.883 223 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 223 A C 2.456 180.028 177.584 -0.019 0.000 1.186 223 A CA 2.056 54.088 52.037 -0.008 0.000 0.624 223 A CB -1.232 17.766 19.000 -0.004 0.000 0.822 223 A HN 0.561 nan 8.150 nan 0.000 0.444 224 A N -0.491 122.320 122.820 -0.016 0.000 1.902 224 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 224 A C 2.224 179.783 177.584 -0.040 0.000 1.181 224 A CA 1.574 53.594 52.037 -0.028 0.000 0.623 224 A CB -0.660 18.325 19.000 -0.024 0.000 0.818 224 A HN 0.735 nan 8.150 nan 0.000 0.443 225 L N -0.437 120.766 121.223 -0.032 0.000 1.994 225 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 225 L C 2.755 179.576 176.870 -0.082 0.000 1.071 225 L CA 2.047 56.859 54.840 -0.046 0.000 0.745 225 L CB -0.473 41.575 42.059 -0.018 0.000 0.892 225 L HN 0.348 nan 8.230 nan 0.000 0.431 226 A N -0.018 122.765 122.820 -0.063 0.000 1.892 226 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 226 A C 2.361 179.884 177.584 -0.102 0.000 1.188 226 A CA 2.094 54.085 52.037 -0.077 0.000 0.631 226 A CB -0.699 18.275 19.000 -0.043 0.000 0.822 226 A HN 0.550 nan 8.150 nan 0.000 0.447 227 R N -0.033 120.420 120.500 -0.078 0.000 2.081 227 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 227 R C 2.724 178.959 176.300 -0.108 0.000 1.131 227 R CA 1.775 57.830 56.100 -0.076 0.000 0.960 227 R CB -0.524 29.746 30.300 -0.049 0.000 0.856 227 R HN 0.755 nan 8.270 nan 0.000 0.436 228 S N 0.709 116.336 115.700 -0.122 0.000 2.368 228 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 228 S C 2.152 176.576 174.600 -0.294 0.000 1.030 228 S CA 1.138 59.255 58.200 -0.138 0.000 0.999 228 S CB -0.119 63.019 63.200 -0.104 0.000 0.844 228 S HN 0.364 nan 8.310 nan 0.000 0.459 229 A N 0.816 123.354 122.820 -0.469 0.000 2.123 229 A HA 0.694 5.013 4.320 -0.001 0.000 0.214 229 A C 2.139 179.269 177.584 -0.756 0.000 1.152 229 A CA 0.807 52.194 52.037 -1.083 0.000 0.728 229 A CB -0.721 17.771 19.000 -0.846 0.000 0.814 229 A HN 0.856 nan 8.150 nan 0.000 0.464 230 A N -0.929 121.687 122.820 -0.340 0.000 2.275 230 A HA 0.195 4.514 4.320 -0.001 0.000 0.212 230 A C 0.719 178.251 177.584 -0.087 0.000 1.201 230 A CA -0.141 51.795 52.037 -0.168 0.000 0.843 230 A CB -0.072 18.868 19.000 -0.100 0.000 0.873 230 A HN 0.384 nan 8.150 nan 0.000 0.492 231 Q N 1.161 120.908 119.800 -0.090 0.000 2.274 231 Q HA 0.150 4.490 4.340 -0.001 0.000 0.280 231 Q C -2.431 173.604 176.000 0.059 0.000 1.047 231 Q CA -1.531 54.270 55.803 -0.003 0.000 0.907 231 Q CB -0.100 28.651 28.738 0.020 0.000 1.171 231 Q HN 0.214 nan 8.270 nan 0.000 0.381 232 P HA -0.031 nan 4.420 nan 0.000 0.264 232 P C 0.525 177.890 177.300 0.109 0.000 1.183 232 P CA 0.962 64.109 63.100 0.078 0.000 0.763 232 P CB 0.402 32.133 31.700 0.053 0.000 0.807 233 G N 2.047 110.926 108.800 0.131 0.000 2.131 233 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.223 233 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.223 233 G C 0.571 175.585 174.900 0.190 0.000 0.990 233 G CA -0.040 45.139 45.100 0.132 0.000 0.671 233 G HN 0.473 nan 8.290 nan 0.000 0.521 234 F N 1.123 121.109 119.950 0.060 0.000 2.102 234 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 234 F C 2.437 178.276 175.800 0.065 0.000 1.105 234 F CA 2.418 60.461 58.000 0.073 0.000 1.239 234 F CB -0.270 38.771 39.000 0.067 0.000 0.991 234 F HN 0.239 nan 8.300 nan 0.000 0.474 235 K N -0.073 120.333 120.400 0.010 0.000 2.057 235 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 235 K C 2.241 178.833 176.600 -0.012 0.000 1.049 235 K CA 1.204 57.470 56.287 -0.035 0.000 0.931 235 K CB -0.428 32.130 32.500 0.097 0.000 0.714 235 K HN 0.314 nan 8.250 nan 0.000 0.440 236 A N 1.198 124.030 122.820 0.021 0.000 1.933 236 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 236 A C 2.017 179.596 177.584 -0.008 0.000 1.175 236 A CA 1.355 53.404 52.037 0.020 0.000 0.628 236 A CB -0.405 18.617 19.000 0.038 0.000 0.814 236 A HN 0.284 nan 8.150 nan 0.000 0.444 237 R N -0.650 119.845 120.500 -0.009 0.000 2.096 237 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 237 R C 1.987 178.233 176.300 -0.090 0.000 1.127 237 R CA 1.485 57.597 56.100 0.020 0.000 0.968 237 R CB -0.475 29.904 30.300 0.131 0.000 0.861 237 R HN 0.576 nan 8.270 nan 0.000 0.440 238 I N 0.259 120.602 120.570 -0.379 0.000 2.179 238 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 238 I C 2.776 178.614 176.117 -0.466 0.000 1.088 238 I CA 1.250 62.090 61.300 -0.766 0.000 1.357 238 I CB -0.293 37.084 38.000 -1.038 0.000 1.051 238 I HN 0.153 nan 8.210 nan 0.000 0.409 239 R N 0.952 121.331 120.500 -0.201 0.000 2.096 239 R HA -0.231 4.108 4.340 -0.001 0.000 0.240 239 R C 1.970 178.218 176.300 -0.086 0.000 1.139 239 R CA 2.260 58.334 56.100 -0.045 0.000 0.952 239 R CB -0.235 30.103 30.300 0.064 0.000 0.854 239 R HN 0.307 nan 8.270 nan 0.000 0.436 240 D N -0.654 119.716 120.400 -0.051 0.000 2.104 240 D HA -0.221 4.419 4.640 -0.001 0.000 0.194 240 D C 1.611 177.893 176.300 -0.031 0.000 0.994 240 D CA 1.373 55.359 54.000 -0.023 0.000 0.830 240 D CB -0.505 40.308 40.800 0.022 0.000 0.959 240 D HN 0.334 nan 8.370 nan 0.000 0.452 241 Y N 1.314 121.537 120.300 -0.130 0.000 2.145 241 Y HA -0.128 4.421 4.550 -0.002 0.000 0.286 241 Y C 2.142 177.928 175.900 -0.190 0.000 1.145 241 Y CA 1.282 59.314 58.100 -0.113 0.000 1.148 241 Y CB -0.545 37.897 38.460 -0.030 0.000 0.981 241 Y HN -0.076 nan 8.280 nan 0.000 0.507 242 L N -0.026 120.854 121.223 -0.571 0.000 2.131 242 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 242 L C 2.745 179.373 176.870 -0.404 0.000 1.092 242 L CA 1.037 55.496 54.840 -0.635 0.000 0.759 242 L CB -0.874 40.873 42.059 -0.520 0.000 0.903 242 L HN 0.383 nan 8.230 nan 0.000 0.435 243 A N -0.793 121.869 122.820 -0.263 0.000 2.015 243 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 243 A C 1.415 178.899 177.584 -0.166 0.000 1.163 243 A CA 0.599 52.535 52.037 -0.168 0.000 0.646 243 A CB -0.288 18.651 19.000 -0.102 0.000 0.806 243 A HN 0.399 nan 8.150 nan 0.000 0.448 244 Q N 0.000 119.680 119.800 -0.200 0.000 2.315 244 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 244 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 244 Q CB 0.000 28.666 28.738 -0.120 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481